Nuclear Magnetic Shielding and Quadrupole Coupling Tensors in Liquid Water:  A Combined Molecular Dynamics Simulation and Quantum Chemical Study

Teemu S. Pennanen; Juha Vaara; Perttu Lantto; Atte J. Sillanpää; Kari Laasonen; Jukka Jokisaari

doi:10.1021/ja048049i

Nuclear Magnetic Shielding and Quadrupole Coupling Tensors in Liquid Water: A Combined Molecular Dynamics Simulation and Quantum Chemical Study

Journal of the American Chemical Society ◽

10.1021/ja048049i ◽

2004 ◽

Vol 126 (35) ◽

pp. 11093-11102 ◽

Cited By ~ 49

Author(s):

Teemu S. Pennanen ◽

Juha Vaara ◽

Perttu Lantto ◽

Atte J. Sillanpää ◽

Kari Laasonen ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Water ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Dynamics Simulation ◽

Magnetic Shielding ◽

Quadrupole Coupling ◽

Nuclear Magnetic

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Molecular inclusion of PCB126 by beta-cyclodextrin: a combined molecular dynamics simulation and quantum chemical study

Journal of Inclusion Phenomena and Macrocyclic Chemistry ◽

10.1007/s10847-012-0199-4 ◽

2012 ◽

Vol 76 (3-4) ◽

pp. 301-309 ◽

Cited By ~ 1

Author(s):

Peng Liu ◽

Hao Xu ◽

Dongju Zhang ◽

Jinhua Zhan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Dynamics Simulation ◽

Beta Cyclodextrin ◽

Molecular Inclusion

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A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxide

Organic & Biomolecular Chemistry ◽

10.1039/b604602a ◽

2006 ◽

Vol 4 (18) ◽

pp. 3468-3478 ◽

Cited By ~ 15

Author(s):

Juraj Kóňa ◽

Tore Brinck

Keyword(s):

Molecular Dynamics ◽

Hydrogen Peroxide ◽

Transcription Factor ◽

Molecular Dynamics Simulation ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Dynamics Simulation

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Rotational Motion in Liquid Water Is Anisotropic: A Nuclear Magnetic Resonance and Molecular Dynamics Simulation Study

Journal of the American Chemical Society ◽

10.1021/ja010312h ◽

2001 ◽

Vol 123 (33) ◽

pp. 8047-8052 ◽

Cited By ~ 81

Author(s):

J. Ropp ◽

C. Lawrence ◽

T. C. Farrar ◽

J. L. Skinner

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Molecular Dynamics Simulation ◽

Magnetic Resonance ◽

Simulation Study ◽

Liquid Water ◽

Rotational Motion ◽

Dynamics Simulation ◽

Nuclear Magnetic

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Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study

The Journal of Physical Chemistry A ◽

10.1021/jp509988e ◽

2014 ◽

Vol 119 (21) ◽

pp. 5260-5268 ◽

Cited By ~ 3

Author(s):

Jiří Kessler ◽

Martin Dračínský ◽

Petr Bouř

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Absolute Configuration ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Determination Of Absolute Configuration ◽

Nuclear Magnetic

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Quantum-chemical study of the effects of noncovalent interactions on the nuclear magnetic screening constants of pyrimidine base associates

Journal of Structural Chemistry ◽

10.1007/s10947-007-0150-5 ◽

2007 ◽

Vol 48 (S1) ◽

pp. S64-S78 ◽

Cited By ~ 2

Author(s):

A. A. Nafikova ◽

R. M. Aminova ◽

A. V. Aganov ◽

V. S. Reznik

Keyword(s):

Quantum Chemical ◽

Noncovalent Interactions ◽

Quantum Chemical Study ◽

Chemical Study ◽

Pyrimidine Base ◽

Magnetic Screening ◽

Nuclear Magnetic

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Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation

Molecular Simulation ◽

10.1080/08927022.2021.1984463 ◽

2021 ◽

pp. 1-12

Author(s):

Jie Zhu ◽

Dejian Shen ◽

Wei Wu ◽

Baosheng Jin ◽

Shengxing Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Inhibition Mechanism ◽

Chemical Calculation ◽

Tricalcium Aluminate

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An overview of neutron scattering and molecular dynamics simulation studies of phospholipid bilayers in room-temperature ionic liquid/water solutions

Physica B Condensed Matter ◽

10.1016/j.physb.2018.02.043 ◽

2018 ◽

Vol 551 ◽

pp. 227-231 ◽

Cited By ~ 7

Author(s):

Antonio Benedetto ◽

Pietro Ballone

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Neutron Scattering ◽

Liquid Water ◽

Room Temperature ◽

Phospholipid Bilayers ◽

Dynamics Simulation ◽

Simulation Studies ◽

Water Solutions

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Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0034 ◽

2014 ◽

Vol 13 (3) ◽

pp. 177-178

Author(s):

Hiroki MURABAYASHI ◽

Takeshi TSURUDA ◽

Yang WANG ◽

Yoshihiko KOBAYASHI ◽

Shandan BAI ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chemical Reaction ◽

Quantum Chemical ◽

Carbon Films ◽

Dynamics Simulation ◽

Diamond Like Carbon ◽

Quantum Chemical Molecular Dynamics

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Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

The Journal of Physical Chemistry B ◽

10.1021/jp105590h ◽

2010 ◽

Vol 114 (47) ◽

pp. 15590-15597 ◽

Cited By ~ 52

Author(s):

Cesar Beuchat ◽

Daniel Hagberg ◽

Riccardo Spezia ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Lanthanide Chloride ◽

Chloride Salts

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Molecular dynamics simulation of liquid water between two walls

Chemical Physics Letters ◽

10.1016/0009-2614(83)85021-0 ◽

1983 ◽

Vol 97 (2) ◽

pp. 224-230 ◽

Cited By ~ 71

Author(s):

Michele Marchesi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Water ◽

Dynamics Simulation

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